N-(3-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)propanamide

• ChemBase ID: 23006
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C(Oc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C(C)(C)C)C)Nc1cccc(c1C)N
• InChI: InChI=1S/C20H26N2O2/c1-13-17(21)7-6-8-18(13)22-19(23)14(2)24-16-11-9-15(10-12-16)20(3,4)5/h6-12,14H,21H2,1-5H3,(H,22,23)
• InChIKey: SEEIQZQZELWCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)propanamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-[4-(tert-butyl)-phenoxy]propanamide

Database IDs

• MDL Number: MFCD09997265
• PubChem SID: 160986313
• PubChem CID: 46735814

CALCULATED PROPERTIES

• Acid pKa: 12.807929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5179625
• LogD (pH = 7.4): 4.5260696
• Log P: 4.5261755
• Molar Refractivity: 99.7845 cm^3
• Polarizability: 37.519382 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false